(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate

C22H21Cl2F3N2O4 — CID 71656887

IUPAC(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
SMILESCOC(=O)C(OC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIInChI=1S/C22H21Cl2F3N2O4/c1-32-20(30)19(22(25,26)27)33-21(31)29-12-10-28(11-13-29)18(14-2-6-16(23)7-3-14)15-4-8-17(24)9-5-15/h2-9,18-19H,10-13H2,1H3
InChIKeyCPPBUBCVUYTNTR-UHFFFAOYSA-N
MW505.32 g/mol
LogP4.94
Rot. Bonds5

About (1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate

(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate (PubChem CID 71656887) has the molecular formula C22H21Cl2F3N2O4 and a molecular weight of 505.32 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
PubChem CID71656887
Molecular FormulaC22H21Cl2F3N2O4
Molecular Weight505.32 g/mol
Exact Mass504.08
IUPAC Name(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
SMILESCOC(=O)C(OC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIInChI=1S/C22H21Cl2F3N2O4/c1-32-20(30)19(22(25,26)27)33-21(31)29-12-10-28(11-13-29)18(14-2-6-16(23)7-3-14)15-4-8-17(24)9-5-15/h2-9,18-19H,10-13H2,1H3
InChIKeyCPPBUBCVUYTNTR-UHFFFAOYSA-N
XLogP4.94
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.32
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 140663928
ethyl 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 10318399
ethyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 18348177
(1,1,1-trifluoro-4,4-dimethyl-3-oxo-5-phenylpentan-2-yl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 123582518
N-tert-butyl-4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
CID 44567377
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2,2-dimethylbutan-1-one
CID 46100767
(2R)-1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92770642
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 46100707
tert-butyl 4-[bis(4-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 171985225
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 46100506
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705343
[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 46100556

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of (1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate (CID 71656887) is (1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for (1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for (1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate is COC(=O)C(OC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is CPPBUBCVUYTNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F3N2O4/c1-32-20(30)19(22(25,26)27)33-21(31)29-12-10-28(11-13-29)18(14-2-6-16(23)7-3-14)15-4-8-17(24)9-5-15/h2-9,18-19H,10-13H2,1H3.
What are the key properties of (1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate?
(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 505.32 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71656887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).